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ASINEX-ZINC05043339

 MMsINC code: MMs00439650
Type: Neutral
Formula: C18H25N5O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)CC)N1CCN(CC1)C
InChI:   InChI=1/C18H25N5O2/c1-3-13-4-6-14(7-5-13)19-17(25)15-12-16(24)21-18(20-15)23-10-8-22(2)9-11-23/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,20,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -3.04348  SlogP: 0.67937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430837  Sterimol/B1: 3.21586  Sterimol/B2: 4.31398  Sterimol/B3: 4.44523
  Sterimol/B4: 6.35974  Sterimol/L: 20.0737 
 
 Surface and Volume Properties
  Accessible surface: 634.257  Positive charged surface: 474.348  Negative charged surface: 159.909  Volume: 335.375
  Hydrophobic surface: 483.668  Hydrophilic surface: 150.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00439651
ASINEX-ZINC05043339